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| SMILES: | O(C)c1ccccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C[NH+](Cc1c cccc1)C |
| InChI: | InChI=1/C28H36N6O2/c1-32(16-21-8-4-3-5-9-21)17-24-18-34(31-30-24)19-25-14-22-12-13-33(25)20-26(22)28(35)29-15-23-10-6-7-11-27(23)36-2/h3-11,18,22,25-26H,12-17,19-20H2,1-2H3,(H,29,35)/p+2/t22-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.0769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.652 g/mol | logS: -3.40145 | SlogP: 1.1769 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126307 | Sterimol/B1: 3.89041 | Sterimol/B2: 4.89739 | Sterimol/B3: 5.63427 | |||
| Sterimol/B4: 8.58083 | Sterimol/L: 18.8904 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.693 | Positive charged surface: 622.624 | Negative charged surface: 187.069 | Volume: 501.875 | |||
| Hydrophobic surface: 685.418 | Hydrophilic surface: 124.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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